[Wien] Hard charge convergence
Luis Ogando
lcodacal at gmail.com
Tue Sep 2 21:25:24 CEST 2014
Dear Wien2k community,
I would like some general hints for a system with a difficult charge
convergence.
In my case, I got the energy convergence (-ec 0.0001), but not the
charge one (-cc 0.0001).
Would it be acceptable to increase the charge convergence criterion to
-cc 0.0005 ? I am getting charge changes bellow this value.
All the best,
Luis
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140902/29e092cc/attachment.htm>
More information about the Wien
mailing list